首页|Substrate screening for superclean graphene growth using first-principles calculations

Substrate screening for superclean graphene growth using first-principles calculations

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Suppressing the formation of amorphous surface carbon and contaminants during the preparation of graphene by chemical vapor deposition remains an ongoing issue.Herein,we analyzed how substrate characteristics affect graphene quality by simulating margin extension,the nucleation process,and defect pegging configurations on mono-crystalline oriented metal substrates with the aim of enhancing graphene cleanliness.Defect formation energy and nucleation potential,which are indirect substrate-graphene interaction features,were found to appropriately evaluate graphene quality.The crystallographic orientation of the metal substrate was discovered to be critical for producing superclean graphene.A low graphene defect density and high nucleation rate on the Cu(100)facet guarantee growth of high-quality graphene,especially in terms of suppressing the formation of amorphous carbon.In addition,rapid kink growth and self-healing on the Cu(100)facet facilitate rapid graphene synthesis,which is also promoted by rapid kink splicing and margin self-repair on this facet.This study provides theoretical insight useful for the synthesis of superclean graphene.

superclean graphenedefectsnucleationmetal substratesdensity functional theory calculations

Zhihao Li、Xiucai Sun、Xiaoli Sun、Wan-Jian Yin、Zhongfan Liu

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College of Energy,Soochow Institute for Energy and Materials InnovationS(SIEMIS),and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies,Soochow University,Suzhou 215006,China

Graphene Basic Science Research Center,Beijing Graphene Institute(BGI),Beijing 100095,China

Center for Nanochemistry,Beijing Science and Engineering Center for Nanocarbons,Beijing National Laboratory for Molecular Science,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China

National Natural Science Foundation of China(NSFC)National Natural Science Foundation of China(NSFC)National Natural Science Foundation of China(NSFC)National Natural Science Foundation Youth FundNational Natural Science Foundation Youth FundBeijing National Laboratory for Molecular ScienceNational Key R&D Program of ChinaBeijing Municipal Science & Technology CommissionBeijing Municipal Science & Technology CommissionBeijing Municipal Science & Technology Commission

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2024

10.1007/s12274-023-6193-x

纳米研究(英文版)

纳米研究(英文版)

CSTPCD
ISSN：
年,卷(期)：2024.17(4)
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